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Henry's Law Constants

www.henrys-law.org

Rolf Sander

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

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Henry's Law Constants

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When referring to the compilation of Henry's Law Constants, please cite this publication:

R. Sander: Compilation of Henry's law constants (version 5.0.0) for water as solvent, Atmos. Chem. Phys., 23, 10901-12440 (2023), doi:10.5194/acp-23-10901-2023

The publication from 2023 replaces that from 2015, which is now obsolete. Please do not cite the old paper anymore.

Henry's Law Constants → Organic species with oxygen (O) → Alcohols (ROH) → hydroxybenzene

FORMULA:C6H5OH
TRIVIAL NAME: phenol
CAS RN:108-95-2
STRUCTURE
(FROM NIST):
InChIKey:ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.8×101 3000 Schwardt et al. (2021) L 1)
2.2×101 8900 Brockbank (2013) L 1)
2.2×101 9800 Ji et al. (2008) M
2.8×101 2700 Guo and Brimblecombe (2007) M
6.4 7700 Feigenbrugel et al. (2004b) M
3.0×101 5900 Harrison et al. (2002) M
1.9×101 Sheikheldin et al. (2001) M 12)
> 4.2 Altschuh et al. (1999) M
8.1×101 7400 Tabai et al. (1997) M 11)
4.2 Heal et al. (1995) M 375)
1.6×101 6000 Dohnal and Fenclová (1995) M
1.5×101 Tremp et al. (1993) M 12)
1.7×101 6100 Abd-El-Bary et al. (1986) M
7.6 Warner et al. (1980) M
2.0×101 Mackay et al. (2006c) V
2.5×101 Lide and Frederikse (1995) V
1.9×101 Mackay et al. (1995) V
1.9×101 Shiu et al. (1994) V
3.4 Hwang et al. (1992) V
1.1×101 Riederer (1990) V
9.0×101 Leuenberger et al. (1985) V 418)
4.8 Hine and Weimar (1965) R
2.8×101 6800 Parsons et al. (1971) T 419)
1.3×101 Yaws (2003) X 259)
1.9 3600 Janini and Quaddora (1986) X 299)
1.9×101 7300 Goldstein (1982) X 299)
2.5×101 Howard (1989) X 420)
3.0×101 Gaffney and Senum (1984) X 391)
3.7×101 McCarty (1980) X 370)
2.5×101 Schüürmann (2000) C 21)
7.6 Shiu et al. (1994) C
7.6 Smith et al. (1993) C
2.1×101 Ryan et al. (1988) C
7.6 Shen (1982) C
1.8×101 Dupeux et al. (2022) Q 260)
6.4×101 Keshavarz et al. (2022) Q
4.2×101 Duchowicz et al. (2020) Q 185)
6.3×101 Wang et al. (2017) Q 81) 239)
1.1×101 Wang et al. (2017) Q 81) 240)
3.6×101 Wang et al. (2017) Q 81) 241)
2.5×101 Li et al. (2014) Q 242)
9.9 Raventos-Duran et al. (2010) Q 243) 244)
7.8 Raventos-Duran et al. (2010) Q 245)
1.6×101 Raventos-Duran et al. (2010) Q 246)
4.4 Hilal et al. (2008) Q
1.8×101 Modarresi et al. (2007) Q 68)
6200 Kühne et al. (2005) Q
3.0×101 Yaffe et al. (2003) Q 249) 250)
2.9×101 English and Carroll (2001) Q 231) 232)
6.9 Katritzky et al. (1998) Q
2.0×101 Russell et al. (1992) Q 280)
2.0×101 Suzuki et al. (1992) Q 233)
9.9 Nirmalakhandan and Speece (1988) Q
3.0×101 Duchowicz et al. (2020) ? 21) 186)
5400 Kühne et al. (2005) ?
1.3×101 Yaws (1999) ? 21)
1.6×101 Abraham et al. (1990) ?

Data

The first column contains Henry's law solubility constant Hscp at the reference temperature of 298.15 K.
The second column contains the temperature dependence d ln Hs cp / d (1/T), also at the reference temperature.

References

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  • Harrison, M. A. J., Cape, J. N., & Heal, M. R.: Experimentally determined Henry’s Law coefficients of phenol, 2-methylphenol and 2-nitrophenol in the temperature range 281-302 K, Atmos. Environ., 36, 1843–1851, doi:10.1016/S1352-2310(02)00137-1 (2002).
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  • Janini, G. M. & Quaddora, L. A.: Determination of activity coefficients of oxygenated hydrocarbons by liquid-liquid chromatography, J. Liq. Chromatogr., 9, 39–53, doi:10.1080/01483918608076621 (1986).
  • Ji, C., Day, S. E., Ortega, S. A., & Beall, G. W.: Henry’s law constants of some aromatic aldehydes and ketones measured by an internal standard method, J. Chem. Eng. Data, 53, 1093–1097, doi:10.1021/JE700612B (2008).
  • Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
  • Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
  • Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
  • Leuenberger, C., Ligocki, M. P., & Pankow, J. F.: Trace organic compounds in rain: 4. Identities, concentrations, and scavenging mechanisms for phenols in urban air and rain, Environ. Sci. Technol., 19, 1053–1058, doi:10.1021/ES00141A005 (1985).
  • Lide, D. R. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (1995).
  • Li, H., Wang, X., Yi, T., Xu, Z., & Liu, X.: Prediction of Henry’s law constants for organic compounds using multilayer feedforward neural networks based on linear salvation energy relationship, J. Chem. Pharm. Res., 6, 1557–1564 (2014).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
  • McCarty, P. L.: Organics in water – an engineering challenge, J. Environ. Eng. Div., 106, 1–17 (1980).
  • Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
  • Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
  • Parsons, G. H., Rochester, C. H., & Wood, C. E. C.: Effect of 4-substitution on the thermodynamics of hydration of phenol and the phenoxide anion, J. Chem. Soc. B, pp. 533–536, doi:10.1039/J29710000533 (1971).
  • Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., & Aumont, B.: Structure-activity relationships to estimate the effective Henry’s law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, doi:10.5194/ACP-10-7643-2010 (2010).
  • Riederer, M.: Estimating partitioning and transport of organic chemicals in the foliage/atmosphere system: discussion of a fugacity-based model, Environ. Sci. Technol., 24, 829–837, doi:10.1021/ES00076A006 (1990).
  • Russell, C. J., Dixon, S. L., & Jurs, P. C.: Computer-assisted study of the relationship between molecular structure and Henry’s law constant, Anal. Chem., 64, 1350–1355, doi:10.1021/AC00037A009 (1992).
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  • Schüürmann, G.: Prediction of Henry’s law constant of benzene derivatives using quantum chemical continuum-solvation models, J. Comput. Chem., 21, 17–34, doi:10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5 (2000).
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  • Sheikheldin, S. Y., Cardwell, T. J., Cattrall, R. W., Luque de Castro, M. D., & Kolev, S. D.: Determination of Henry’s law constants of phenols by pervaporation-flow injection analysis, Environ. Sci. Technol., 35, 178–181, doi:10.1021/ES001406E (2001).
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  • Suzuki, T., Ohtaguchi, K., & Koide, K.: Application of principal components analysis to calculate Henry’s constant from molecular structure, Comput. Chem., 16, 41–52, doi:10.1016/0097-8485(92)85007-L (1992).
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Type

Table entries are sorted according to reliability of the data, listing the most reliable type first: L) literature review, M) measured, V) VP/AS = vapor pressure/aqueous solubility, R) recalculation, T) thermodynamical calculation, X) original paper not available, C) citation, Q) QSPR, E) estimate, ?) unknown, W) wrong. See Section 3.1 of Sander (2023) for further details.

Notes

1) A detailed temperature dependence with more than one parameter is available in the original publication. Here, only the temperature dependence at 298.15 K according to the van 't Hoff equation is presented.
11) Measured at high temperature and extrapolated to T⊖ = 298.15 K.
12) Value at T = 293 K.
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
68) Modarresi et al. (2007) use different descriptors for their calculations. They conclude that a genetic algorithm/radial basis function network (GA/RBFN) is the best QSPR model. Only these results are shown here.
81) Value at T = 288 K.
185) Value from the validation set for checking whether the model is satisfactory for compounds that are absent from the training set.
186) Experimental value, extracted from HENRYWIN.
231) English and Carroll (2001) provide several calculations. Here, the preferred value with explicit inclusion of hydrogen bonding parameters from a neural network is shown.
232) Value from the training dataset.
233) Calculated with a principal component analysis (PCA); see Suzuki et al. (1992) for details.
239) Calculated using linear free energy relationships (LFERs).
240) Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241) Calculated using COSMOtherm.
242) Temperature is not specified.
243) Value from the training dataset.
244) Calculated using the GROMHE model.
245) Calculated using the SPARC approach.
246) Calculated using the HENRYWIN method.
249) Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here.
250) Value from the training set.
259) Value given here as quoted by Dupeux et al. (2022).
260) Calculated using the COSMO-RS method.
280) Value from the training set.
299) Value given here as quoted by Staudinger and Roberts (1996).
370) Value given here as quoted by Petrasek et al. (1983).
375) Value at T = 283 K.
391) Value given here as quoted by Gaffney et al. (1987).
418) Value at T = 281 K.
419) It is assumed here that the thermodynamic data refer to the units [mol dm−3] and [atm] as standard states.
420) Value given here as quoted by Shiu et al. (1994).

The numbers of the notes are the same as in Sander (2023). References cited in the notes can be found here.

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